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All results from a given calculation for ND2 (Amidogen-d2)

using model chemistry: LSDA/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at LSDA/cc-pVTZ
 hartrees
Energy at 0K-55.588943
Energy at 298.15K-55.586777
HF Energy-55.588943
Nuclear repulsion energy7.465780
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at LSDA/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2363 2337 4.45      
2 A1 1076 1065 13.10      
3 B2 2478 2451 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 2958.2 cm-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 2926.0 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at LSDA/cc-pVTZ
ABC
12.71026 6.40739 4.25992

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.145
H2 0.000 0.808 -0.506
H3 0.000 -0.808 -0.506

Atom - Atom Distances (Å)
  N1 H2 H3
N11.03781.0378
H21.03781.6163
H31.03781.6163

picture of Amidogen-d2 state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 H3 102.284
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.308      
2 H 0.154      
3 H 0.154      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -1.861 1.861
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -7.164 0.000 0.000
y 0.000 -5.580 0.000
z 0.000 0.000 -7.527
Traceless
 xyz
x -0.611 0.000 0.000
y 0.000 1.765 0.000
z 0.000 0.000 -1.155
Polar
3z2-r2-2.310
x2-y2-1.584
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.081 0.000 0.000
y 0.000 1.713 0.000
z 0.000 0.000 1.552


<r2> (average value of r2) Å2
<r2> 6.186
(<r2>)1/2 2.487